(5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate

C19H28FNO3 — CID 66584857

IUPAC(5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OCC)c(F)n2)CC1
InChIInChI=1S/C19H28FNO3/c1-3-5-6-7-14-8-10-15(11-9-14)19(22)24-17-13-12-16(23-4-2)18(20)21-17/h12-15H,3-11H2,1-2H3
InChIKeyOSHRQHDXPBYUBP-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.91
Rot. Bonds8

About (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate

(5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 66584857) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID66584857
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name(5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OCC)c(F)n2)CC1
InChIInChI=1S/C19H28FNO3/c1-3-5-6-7-14-8-10-15(11-9-14)19(22)24-17-13-12-16(23-4-2)18(20)21-17/h12-15H,3-11H2,1-2H3
InChIKeyOSHRQHDXPBYUBP-UHFFFAOYSA-N
XLogP4.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate (CID 66584857) is (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(OCC)c(F)n2)CC1.
What is the InChIKey of (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is OSHRQHDXPBYUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-3-5-6-7-14-8-10-15(11-9-14)19(22)24-17-13-12-16(23-4-2)18(20)21-17/h12-15H,3-11H2,1-2H3.
What are the key properties of (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate?
(5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-6-fluoro-2-pyridinyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 66584857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).